Binding information for 3cdb_ligand_2_45.mol2(FDBF00151)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cdb_ligand_2_45.mol2 | 3cdb | 1 | -5.72 | C(CO)CO | 5 |
Structure and binding mode of 3cdb_ligand_2_45.mol2(FDBF00151)
Important binding residues for 3cdb_ligand_2_45.mol2(FDBF00151)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cdb | ASN755 | -0.09 | -1.56 | -1.65 | -0.48 | -2.13 |
| 3cdb | LEU853 | -0.54 | 0.03 | -0.51 | -0.10 | -0.60 |
| 3cdb | ARG590 | 0.64 | -6.96 | -6.32 | 3.96 | -2.37 |
| 3cdb | MET657 | -0.41 | 0.27 | -0.14 | -0.19 | -0.32 |
| 3cdb | LYS691 | 0.54 | -4.09 | -3.55 | 0.32 | -3.23 |
